3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol

C16H16O3 — CID 86019296

IUPAC3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
SMILESCOc1ccc2c(c1)C(O)C(C)c1ccccc1O2
InChIInChI=1S/C16H16O3/c1-10-12-5-3-4-6-14(12)19-15-8-7-11(18-2)9-13(15)16(10)17/h3-10,16-17H,1-2H3
InChIKeySMRSHJXIMULYEY-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.64
Rot. Bonds1

About 3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol

3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol (PubChem CID 86019296) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol.

Molecular Properties

Compound Name3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
PubChem CID86019296
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
SMILESCOc1ccc2c(c1)C(O)C(C)c1ccccc1O2
InChIInChI=1S/C16H16O3/c1-10-12-5-3-4-6-14(12)19-15-8-7-11(18-2)9-13(15)16(10)17/h3-10,16-17H,1-2H3
InChIKeySMRSHJXIMULYEY-UHFFFAOYSA-N
XLogP3.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione
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4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one
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N-(3-methoxyphenyl)-9H-xanthene-9-carboxamide
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(4S)-6-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104950789
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol?
The IUPAC name of 3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol (CID 86019296) is 3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol.
What is the SMILES notation for 3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol?
The canonical SMILES for 3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol is COc1ccc2c(c1)C(O)C(C)c1ccccc1O2.
What is the InChIKey of 3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol?
The InChIKey is SMRSHJXIMULYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-10-12-5-3-4-6-14(12)19-15-8-7-11(18-2)9-13(15)16(10)17/h3-10,16-17H,1-2H3.
What are the key properties of 3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol?
3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol has a molecular weight of 256.30 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol is sourced from PubChem (CID 86019296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).